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benchmarks: Add diag_cu[72,144]_broy.inp (Marcella Iannuzzi)

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Ole Schütt 2021-07-22 00:06:30 +02:00 • committed by Ole Schütt
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146
benchmarks/QS_single_node/diag_cu144_broy.inp Normal file
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&GLOBAL
PROJECT diag_cu72_broy
! Do not compute forces to avoid performance cliff of grid_integrate_task_list on GPU.
RUN_TYPE ENERGY
&PRINT_ELPA ON
&END PRINT_ELPA
&END GLOBAL
&FORCE_EVAL
METHOD Quickstep
STRESS_TENSOR ANALYTICAL
&DFT
BASIS_SET_FILE_NAME BASIS_MOLOPT
POTENTIAL_FILE_NAME GTH_POTENTIALS
&MGRID
NGRIDS 5
CUTOFF 400
REL_CUTOFF 40
&END MGRID
&QS
METHOD GPW
EXTRAPOLATION USE_PREV_WF
&END QS
&SCF
SCF_GUESS ATOMIC
EPS_SCF 1.0E-6
ADDED_MOS 100
&SMEAR ON
METHOD FERMI_DIRAC
ELECTRONIC_TEMPERATURE [K] 300
&END SMEAR
&DIAGONALIZATION
ALGORITHM STANDARD
EPS_ADAPT 0.01
&END DIAGONALIZATION
&MIXING
METHOD BROYDEN_MIXING
ALPHA 0.1
BETA 1.5
NBROYDEN 8
&END
&PRINT
&RESTART OFF
&END
&END
&END SCF
&XC
&XC_FUNCTIONAL PBE
&END XC_FUNCTIONAL
&VDW_POTENTIAL
POTENTIAL_TYPE NON_LOCAL
&NON_LOCAL
CUTOFF 300
TYPE RVV10
KERNEL_FILE_NAME rVV10_kernel_table.dat
&END NON_LOCAL
&END VDW_POTENTIAL
&END XC
&END DFT
&SUBSYS
&TOPOLOGY
MULTIPLE_UNIT_CELL 2 1 1
&END
&CELL
ABC 15.315933 13.263986 4.168469
MULTIPLE_UNIT_CELL 2 1 1
&END CELL
&COORD
Cu 0. -5.895105 -4.168469
Cu -2.5526555 -5.895105 -4.168469
Cu -3.8289833 -3.6844404 -4.168469
Cu -1.2763277 -3.6844404 -4.168469
Cu 5.105311 -5.895105 -4.168469
Cu 2.5526555 -5.895105 -4.168469
Cu 1.2763276 -3.6844404 -4.168469
Cu 3.8289833 -3.6844404 -4.168469
Cu -5.1053114 -5.895105 -4.168469
Cu 7.6579666 -5.895105 -4.168469
Cu 6.3816385 -3.6844404 -4.168469
Cu -6.3816395 -3.6844404 -4.168469
Cu 0. -1.4737763 -4.168469
Cu -2.5526555 -1.4737763 -4.168469
Cu -3.8289833 0.7368884 -4.168469
Cu -1.2763277 0.7368884 -4.168469
Cu 5.105311 -1.4737763 -4.168469
Cu 2.5526555 -1.4737763 -4.168469
Cu 1.2763276 0.7368884 -4.168469
Cu 3.8289833 0.7368884 -4.168469
Cu -5.1053114 -1.4737763 -4.168469
Cu 7.6579666 -1.4737763 -4.168469
Cu 6.3816385 0.7368884 -4.168469
Cu -6.3816395 0.7368884 -4.168469
Cu 0. 2.9475527 -4.168469
Cu -2.5526555 2.9475527 -4.168469
Cu -3.8289833 5.1582174 -4.168469
Cu -1.2763277 5.1582174 -4.168469
Cu 5.105311 2.9475527 -4.168469
Cu 2.5526555 2.9475527 -4.168469
Cu 1.2763276 5.1582174 -4.168469
Cu 3.8289833 5.1582174 -4.168469
Cu -5.1053114 2.9475527 -4.168469
Cu 7.6579666 2.9475527 -4.168469
Cu 6.3816385 5.1582174 -4.168469
Cu -6.3816395 5.1582174 -4.168469
Cu 2.5526555 5.8951044 -2.0842345
Cu 0. 5.8951044 -2.0842345
Cu -1.2763278 -5.158217 -2.0842345
Cu 1.2763277 -5.158217 -2.0842345
Cu 7.6579666 5.8951044 -2.0842345
Cu 5.105311 5.8951044 -2.0842345
Cu 3.828983 -5.158217 -2.0842345
Cu 6.3816385 -5.158217 -2.0842345
Cu -2.5526562 5.8951044 -2.0842345
Cu -5.1053114 5.8951044 -2.0842345
Cu -6.3816395 -5.158217 -2.0842345
Cu -3.8289843 -5.158217 -2.0842345
Cu 2.5526555 -2.9475527 -2.0842345
Cu 0. -2.9475527 -2.0842345
Cu -1.2763278 -0.73688793 -2.0842345
Cu 1.2763277 -0.73688793 -2.0842345
Cu 7.6579666 -2.9475527 -2.0842345
Cu 5.105311 -2.9475527 -2.0842345
Cu 3.828983 -0.73688793 -2.0842345
Cu 6.3816385 -0.73688793 -2.0842345
Cu -2.5526562 -2.9475527 -2.0842345
Cu -5.1053114 -2.9475527 -2.0842345
Cu -6.3816395 -0.73688793 -2.0842345
Cu -3.8289843 -0.73688793 -2.0842345
Cu 2.5526555 1.4737759 -2.0842345
Cu 0. 1.4737759 -2.0842345
Cu -1.2763278 3.6844397 -2.0842345
Cu 1.2763277 3.6844397 -2.0842345
Cu 7.6579666 1.4737759 -2.0842345
Cu 5.105311 1.4737759 -2.0842345
Cu 3.828983 3.6844397 -2.0842345
Cu 6.3816385 3.6844397 -2.0842345
Cu -2.5526562 1.4737759 -2.0842345
Cu -5.1053114 1.4737759 -2.0842345
Cu -6.3816395 3.6844397 -2.0842345
Cu -3.8289843 3.6844397 -2.0842345
&END COORD
&KIND Cu
BASIS_SET DZVP-MOLOPT-SR-GTH
POTENTIAL GTH-PBE-q11
&END KIND
&END SUBSYS
&END FORCE_EVAL

142
benchmarks/QS_single_node/diag_cu72_broy.inp Normal file
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@ -0,0 +1,142 @@
&GLOBAL
PROJECT diag_cu72_broy
! Do not compute forces to avoid performance cliff of grid_integrate_task_list on GPU.
RUN_TYPE ENERGY
&PRINT_ELPA ON
&END PRINT_ELPA
&END GLOBAL
&FORCE_EVAL
METHOD Quickstep
STRESS_TENSOR ANALYTICAL
&DFT
BASIS_SET_FILE_NAME BASIS_MOLOPT
POTENTIAL_FILE_NAME GTH_POTENTIALS
&MGRID
NGRIDS 5
CUTOFF 400
REL_CUTOFF 40
&END MGRID
&QS
METHOD GPW
EXTRAPOLATION USE_PREV_WF
&END QS
&SCF
SCF_GUESS ATOMIC
EPS_SCF 1.0E-6
ADDED_MOS 100
&SMEAR ON
METHOD FERMI_DIRAC
ELECTRONIC_TEMPERATURE [K] 300
&END SMEAR
&DIAGONALIZATION
ALGORITHM STANDARD
EPS_ADAPT 0.01
&END DIAGONALIZATION
&MIXING
METHOD BROYDEN_MIXING
ALPHA 0.1
BETA 1.5
NBROYDEN 8
&END
&PRINT
&RESTART OFF
&END
&END
&END SCF
&XC
&XC_FUNCTIONAL PBE
&END XC_FUNCTIONAL
&VDW_POTENTIAL
POTENTIAL_TYPE NON_LOCAL
&NON_LOCAL
CUTOFF 300
TYPE RVV10
KERNEL_FILE_NAME rVV10_kernel_table.dat
&END NON_LOCAL
&END VDW_POTENTIAL
&END XC
&END DFT
&SUBSYS
&CELL
ABC 15.315933 13.263986 4.168469
&END CELL
&COORD
Cu 0. -5.895105 -4.168469
Cu -2.5526555 -5.895105 -4.168469
Cu -3.8289833 -3.6844404 -4.168469
Cu -1.2763277 -3.6844404 -4.168469
Cu 5.105311 -5.895105 -4.168469
Cu 2.5526555 -5.895105 -4.168469
Cu 1.2763276 -3.6844404 -4.168469
Cu 3.8289833 -3.6844404 -4.168469
Cu -5.1053114 -5.895105 -4.168469
Cu 7.6579666 -5.895105 -4.168469
Cu 6.3816385 -3.6844404 -4.168469
Cu -6.3816395 -3.6844404 -4.168469
Cu 0. -1.4737763 -4.168469
Cu -2.5526555 -1.4737763 -4.168469
Cu -3.8289833 0.7368884 -4.168469
Cu -1.2763277 0.7368884 -4.168469
Cu 5.105311 -1.4737763 -4.168469
Cu 2.5526555 -1.4737763 -4.168469
Cu 1.2763276 0.7368884 -4.168469
Cu 3.8289833 0.7368884 -4.168469
Cu -5.1053114 -1.4737763 -4.168469
Cu 7.6579666 -1.4737763 -4.168469
Cu 6.3816385 0.7368884 -4.168469
Cu -6.3816395 0.7368884 -4.168469
Cu 0. 2.9475527 -4.168469
Cu -2.5526555 2.9475527 -4.168469
Cu -3.8289833 5.1582174 -4.168469
Cu -1.2763277 5.1582174 -4.168469
Cu 5.105311 2.9475527 -4.168469
Cu 2.5526555 2.9475527 -4.168469
Cu 1.2763276 5.1582174 -4.168469
Cu 3.8289833 5.1582174 -4.168469
Cu -5.1053114 2.9475527 -4.168469
Cu 7.6579666 2.9475527 -4.168469
Cu 6.3816385 5.1582174 -4.168469
Cu -6.3816395 5.1582174 -4.168469
Cu 2.5526555 5.8951044 -2.0842345
Cu 0. 5.8951044 -2.0842345
Cu -1.2763278 -5.158217 -2.0842345
Cu 1.2763277 -5.158217 -2.0842345
Cu 7.6579666 5.8951044 -2.0842345
Cu 5.105311 5.8951044 -2.0842345
Cu 3.828983 -5.158217 -2.0842345
Cu 6.3816385 -5.158217 -2.0842345
Cu -2.5526562 5.8951044 -2.0842345
Cu -5.1053114 5.8951044 -2.0842345
Cu -6.3816395 -5.158217 -2.0842345
Cu -3.8289843 -5.158217 -2.0842345
Cu 2.5526555 -2.9475527 -2.0842345
Cu 0. -2.9475527 -2.0842345
Cu -1.2763278 -0.73688793 -2.0842345
Cu 1.2763277 -0.73688793 -2.0842345
Cu 7.6579666 -2.9475527 -2.0842345
Cu 5.105311 -2.9475527 -2.0842345
Cu 3.828983 -0.73688793 -2.0842345
Cu 6.3816385 -0.73688793 -2.0842345
Cu -2.5526562 -2.9475527 -2.0842345
Cu -5.1053114 -2.9475527 -2.0842345
Cu -6.3816395 -0.73688793 -2.0842345
Cu -3.8289843 -0.73688793 -2.0842345
Cu 2.5526555 1.4737759 -2.0842345
Cu 0. 1.4737759 -2.0842345
Cu -1.2763278 3.6844397 -2.0842345
Cu 1.2763277 3.6844397 -2.0842345
Cu 7.6579666 1.4737759 -2.0842345
Cu 5.105311 1.4737759 -2.0842345
Cu 3.828983 3.6844397 -2.0842345
Cu 6.3816385 3.6844397 -2.0842345
Cu -2.5526562 1.4737759 -2.0842345
Cu -5.1053114 1.4737759 -2.0842345
Cu -6.3816395 3.6844397 -2.0842345
Cu -3.8289843 3.6844397 -2.0842345
&END COORD
&KIND Cu
BASIS_SET DZVP-MOLOPT-SR-GTH
POTENTIAL GTH-PBE-q11
&END KIND
&END SUBSYS
&END FORCE_EVAL

1
tools/docker/scripts/test_performance.sh
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@ -54,6 +54,7 @@ BENCHMARKS=(
"QS/H2O-64_nonortho.inp"
"QS_single_node/H2O-hyb.inp"
"QS_single_node/GW_PBE_4benzene.inp"
"QS_single_node/diag_cu144_broy.inp"
"QS_single_node/bench_dftb.inp"
"QS_single_node/dbcsr.inp"
"QMMM_MQAE/MQAE_single_node.inp"